4-chloro-N-(furan-2-ylmethyl)-1,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 834457
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(Cc1occc1)CCc1ccccc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N(Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C19H20ClN3O2/c1-14-17(20)18(21-22(14)2)19(24)23(13-16-9-6-12-25-16)11-10-15-7-4-3-5-8-15/h3-9,12H,10-11,13H2,1-2H3
• InChIKey: HKWYZKYAQQYKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(furan-2-ylmethyl)-1,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-(furan-2-ylmethyl)-1,5-dimethyl-N-(2-phenylethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-N-(2-furylmethyl)-1,5-dimethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.686408
• LogD (pH = 7.4): 3.6864088
• Log P: 3.6864088
• 摩尔折射率: 109.7868 cm^3
• 极化性: 37.004208 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.59
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6